3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione

C24H24FN3O5 — CID 110544437

IUPAC3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
SMILESO=C1C(Nc2ccc3c(c2)OCO3)=C(c2ccc(F)cc2)C(=O)N1CCCN1CCOCC1
InChIInChI=1S/C24H24FN3O5/c25-17-4-2-16(3-5-17)21-22(26-18-6-7-19-20(14-18)33-15-32-19)24(30)28(23(21)29)9-1-8-27-10-12-31-13-11-27/h2-7,14,26H,1,8-13,15H2
InChIKeyQTHPLRAYJXVJPT-UHFFFAOYSA-N
MW453.47 g/mol
LogP2.47
Rot. Bonds7

About 3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione

3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione (PubChem CID 110544437) has the molecular formula C24H24FN3O5 and a molecular weight of 453.47 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
PubChem CID110544437
Molecular FormulaC24H24FN3O5
Molecular Weight453.47 g/mol
Exact Mass453.17
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
SMILESO=C1C(Nc2ccc3c(c2)OCO3)=C(c2ccc(F)cc2)C(=O)N1CCCN1CCOCC1
InChIInChI=1S/C24H24FN3O5/c25-17-4-2-16(3-5-17)21-22(26-18-6-7-19-20(14-18)33-15-32-19)24(30)28(23(21)29)9-1-8-27-10-12-31-13-11-27/h2-7,14,26H,1,8-13,15H2
InChIKeyQTHPLRAYJXVJPT-UHFFFAOYSA-N
XLogP2.47
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(3-fluoroanilino)-4-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110586607
3-(4-fluoroanilino)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione
CID 110594910
3-(4-chlorophenyl)-4-(3-fluoroanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110599596
3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110599598
3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione
CID 110586590
3-(4-chlorophenyl)-4-(3-fluoroanilino)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione
CID 110599581
3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
CID 110544661
3-(2-ethoxyanilino)-4-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110586609
3-(1,3-benzodioxol-5-ylamino)-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110556219
3-(4-fluoroanilino)-4-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110597949
3-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110586578
3-(3,5-dimethylanilino)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione
CID 110594911

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione (CID 110544437) is 3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione is O=C1C(Nc2ccc3c(c2)OCO3)=C(c2ccc(F)cc2)C(=O)N1CCCN1CCOCC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione?
The InChIKey is QTHPLRAYJXVJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O5/c25-17-4-2-16(3-5-17)21-22(26-18-6-7-19-20(14-18)33-15-32-19)24(30)28(23(21)29)9-1-8-27-10-12-31-13-11-27/h2-7,14,26H,1,8-13,15H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione?
3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione has a molecular weight of 453.47 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110544437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).